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Information card for entry 1520105
Preview
| Coordinates | 1520105.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C72 H80 N4 O18 |
|---|---|
| Calculated formula | C72 H80 N4 O18 |
| SMILES | O=C(OC)c1ccc(cc1)c1c2nc([nH]c2c(cc1)c1ccc(cc1)C(=O)OC)c1ccc(cc1)c1[nH]c2c(c3ccc(C(=O)OC)cc3)ccc(c2n1)c1ccc(cc1)C(=O)OC.O1CCOCCOCCOCCOCCOCCOCCOCC1.O(C)CCOC |
| Title of publication | A molecular shuttle that operates inside a metal-organic framework |
| Authors of publication | Kelong Zhu; Christopher A. O'Keefe; V. Nicholas Vukotic; Robert W. Schurko; Stephen J. Loeb |
| Journal of publication | Nature Chemistry |
| Year of publication | 2015 |
| Journal volume | 7 |
| Pages of publication | 514 - 519 |
| a | 12.6007 ± 0.0004 Å |
| b | 16.0006 ± 0.0005 Å |
| c | 17.3353 ± 0.0005 Å |
| α | 106.074 ± 0.0015° |
| β | 101.073 ± 0.0016° |
| γ | 92.406 ± 0.0016° |
| Cell volume | 3279.14 ± 0.18 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1118 |
| Residual factor for significantly intense reflections | 0.0771 |
| Weighted residual factors for significantly intense reflections | 0.1941 |
| Weighted residual factors for all reflections included in the refinement | 0.2207 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520105.cif |
| 192145 | 2017-02-15 | cif/1/52/01/ Adding DOIs for entries 1520105 and 1520106. |
1520105.cif |
| 137531 | 2015-05-29 | cif/ Adding structures of 1520105 via cif-deposit CGI script. |
1520105.cif |
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Users of the data should acknowledge the original authors of the
structural data.